use bitmasks BEGIN_PROVIDER [ double precision, threshold_generators ] implicit none BEGIN_DOC ! Percentage of the norm of the state-averaged wave function to ! consider for the generators END_DOC logical :: exists PROVIDE ezfio_filename call ezfio_has_determinants_threshold_generators(exists) if (exists) then call ezfio_get_determinants_threshold_generators(threshold_generators) else threshold_generators = 0.99d0 call ezfio_set_determinants_threshold_generators(threshold_generators) endif ASSERT (N_det > 0) call write_double(output_Dets,threshold_generators,'Threshold on generators') END_PROVIDER BEGIN_PROVIDER [ integer, N_det_generators ] implicit none BEGIN_DOC ! For Single reference wave functions, the number of generators is 1 : the ! Hartree-Fock determinant END_DOC integer :: i double precision :: norm call write_time(output_dets) norm = 0.d0 N_det_generators = N_det do i=1,N_det norm = norm + psi_average_norm_contrib_sorted(i) if (norm > threshold_generators) then N_det_generators = i-1 exit endif enddo N_det_generators = max(N_det_generators,1) call write_int(output_dets,N_det_generators,'Number of generators') END_PROVIDER BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ] implicit none BEGIN_DOC ! For Single reference wave functions, the generator is the ! Hartree-Fock determinant END_DOC psi_generators = psi_det_sorted END_PROVIDER